(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol

C38H70O4Si — CID 11227371

IUPAC(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
SMILESC/C(=C\CC[C@H]1C(O[Si](C)(C)C(C)(C)C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C38H70O4Si/c1-27(17-15-18-28(2)21-24-33-36(8,9)42-37(10,11)40-33)19-16-20-29-30(41-43(13,14)34(3,4)5)22-23-31-35(6,7)32(39)25-26-38(29,31)12/h18-19,29-33,39H,15-17,20-26H2,1-14H3/b27-19+,28-18+/t29-,30?,31-,32-,33+,38+/m0/s1
InChIKeyOQZBWMQIRFQEMZ-QATCXPAYSA-N
MW619.06 g/mol
LogP10.75
Rot. Bonds11

About (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol

(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 11227371) has the molecular formula C38H70O4Si and a molecular weight of 619.06 g/mol. Its IUPAC name is (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
PubChem CID11227371
Molecular FormulaC38H70O4Si
Molecular Weight619.06 g/mol
Exact Mass618.50
IUPAC Name(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
SMILESC/C(=C\CC[C@H]1C(O[Si](C)(C)C(C)(C)C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C38H70O4Si/c1-27(17-15-18-28(2)21-24-33-36(8,9)42-37(10,11)40-33)19-16-20-29-30(41-43(13,14)34(3,4)5)22-23-31-35(6,7)32(39)25-26-38(29,31)12/h18-19,29-33,39H,15-17,20-26H2,1-14H3/b27-19+,28-18+/t29-,30?,31-,32-,33+,38+/m0/s1
InChIKeyOQZBWMQIRFQEMZ-QATCXPAYSA-N
XLogP10.75
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.06
LogP ≤ 510.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

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CID 162821747
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CID 11719184
(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 163000717
(2S,4aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 5320666
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162882007
[(2S,3S)-3-[(3E,7E)-9-[1-[tert-butyl(dimethyl)silyl]oxyindol-3-yl]-3,7-dimethylnona-3,7-dienyl]-2-methyloxiran-2-yl]methanol
CID 101253753
(2S,4aR)-5-[(3E,7E)-4,12-dimethyl-8-(1-tritioethenyl)trideca-3,7,11-trienyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 10575132
(5E,9E)-12-[(2R)-3,3-dimethyloxiran-2-yl]-6,10-dimethyldodeca-5,9-dien-2-one
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3-[(3E,7E,11E)-13-bromo-3,7,11-trimethyltrideca-3,7,11-trienyl]-2,2-dimethyloxirane
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CID 11783576
(3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol
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(3S)-3-[(3E,7E,11E,13E,15E,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaenyl]-2,2-dimethyloxirane
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Frequently Asked Questions

What is the IUPAC name of (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol (CID 11227371) is (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol is C/C(=C\CC[C@H]1C(O[Si](C)(C)C(C)(C)C)CC[C@H]2C(C)(C)[C@@H](O)CC[C@]12C)CC/C=C(\C)CC[C@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is OQZBWMQIRFQEMZ-QATCXPAYSA-N. The full InChI is InChI=1S/C38H70O4Si/c1-27(17-15-18-28(2)21-24-33-36(8,9)42-37(10,11)40-33)19-16-20-29-30(41-43(13,14)34(3,4)5)22-23-31-35(6,7)32(39)25-26-38(29,31)12/h18-19,29-33,39H,15-17,20-26H2,1-14H3/b27-19+,28-18+/t29-,30?,31-,32-,33+,38+/m0/s1.
What are the key properties of (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol?
(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 619.06 g/mol, XLogP of 10.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 11227371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).