(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

C26H46O4Si — CID 10917366

IUPAC(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCOCO[C@@H]1[C@H]2C=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C=O)[C@@H]2[C@@H](C)C[C@@H]1C
InChIInChI=1S/C26H46O4Si/c1-18(13-14-30-31(9,10)25(4,5)6)22-12-11-21-23(26(22,7)16-27)19(2)15-20(3)24(21)29-17-28-8/h11-13,16,19-24H,14-15,17H2,1-10H3/b18-13+/t19-,20-,21-,22-,23+,24-,26+/m0/s1
InChIKeyFEPWDPNJNOIQCJ-DBEFIKIESA-N
MW450.74 g/mol
LogP6.24
Rot. Bonds8

About (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde

(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (PubChem CID 10917366) has the molecular formula C26H46O4Si and a molecular weight of 450.74 g/mol. Its IUPAC name is (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
PubChem CID10917366
Molecular FormulaC26H46O4Si
Molecular Weight450.74 g/mol
Exact Mass450.32
IUPAC Name(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
SMILESCOCO[C@@H]1[C@H]2C=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C=O)[C@@H]2[C@@H](C)C[C@@H]1C
InChIInChI=1S/C26H46O4Si/c1-18(13-14-30-31(9,10)25(4,5)6)22-12-11-21-23(26(22,7)16-27)19(2)15-20(3)24(21)29-17-28-8/h11-13,16,19-24H,14-15,17H2,1-10H3/b18-13+/t19-,20-,21-,22-,23+,24-,26+/m0/s1
InChIKeyFEPWDPNJNOIQCJ-DBEFIKIESA-N
XLogP6.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.74
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,4aR,6R,7S,8S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 71546757
(4S,5R,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-4-(methoxymethoxymethyl)-4,5-dimethyl-7a-prop-2-enyl-1,5,6,7-tetrahydroinden-2-one
CID 134839993
(1S,2R,4aS,5R,8aR)-5-(methoxymethoxy)-1-methyl-2-[(2R)-octan-2-yl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 166444578
2-[(4R,4aS,7S,8aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalen-4a-yl]acetaldehyde
CID 10047327
(4R,4aR)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-2,3,4,7,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
CID 10408594
(1S,2S,4aS,5S,6S,8S,8aR)-4-bromo-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 10816036
(1S,3R,5S,8R,11R)-14-[tert-butyl(dimethyl)silyl]oxy-5-(methoxymethoxy)-8,15,15-trimethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-13-en-9-one
CID 10863531
(1R,4aR,4bS,8aR,10aS)-8-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-(methoxymethoxy)-2,4b-dimethyl-1,4,4a,5,6,8a,10,10a-octahydrophenanthren-9-one
CID 11554177
3-[(4aS,4bR,8R,8aS,10R,10aS)-8,10-bis(methoxymethoxy)-4a,6-dimethyl-3-oxo-1-[2-tri(propan-2-yl)silyloxyethyl]-4,4b,5,8,8a,9,10,10a-octahydrophenanthren-2-yl]propanal
CID 16732842
(1R,2R,4aS,5R,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-pent-4-enyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 21628455
(1S,2S,4aS,5R,8aR)-2-[(E)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 23254070
(1S,2S,4aS,5R,8aR)-2-[(Z)-but-2-en-2-yl]-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 23254071

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The IUPAC name of (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde (CID 10917366) is (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The canonical SMILES for (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is COCO[C@@H]1[C@H]2C=C[C@@H](/C(C)=C/CO[Si](C)(C)C(C)(C)C)[C@@](C)(C=O)[C@@H]2[C@@H](C)C[C@@H]1C.
What is the InChIKey of (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
The InChIKey is FEPWDPNJNOIQCJ-DBEFIKIESA-N. The full InChI is InChI=1S/C26H46O4Si/c1-18(13-14-30-31(9,10)25(4,5)6)22-12-11-21-23(26(22,7)16-27)19(2)15-20(3)24(21)29-17-28-8/h11-13,16,19-24H,14-15,17H2,1-10H3/b18-13+/t19-,20-,21-,22-,23+,24-,26+/m0/s1.
What are the key properties of (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde?
(1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde has a molecular weight of 450.74 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4aS,5S,6S,8S,8aR)-2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-en-2-yl]-5-(methoxymethoxy)-1,6,8-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde is sourced from PubChem (CID 10917366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).