(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine

C31H47NOSi — CID 90290066

IUPAC(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine
SMILESC[C@@H]1[C@H](N)CC2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H47NOSi/c1-23-26(31(6)20-13-19-29(2,3)28(31)22-27(23)32)18-21-30(4,5)34(33,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,26-28,33H,13,18-22,32H2,1-6H3/t23-,26-,27+,28?,31+/m0/s1
InChIKeyQWUBFZDDOAXVOX-KBVZXLLLSA-N
MW477.81 g/mol
LogP6.11
Rot. Bonds6

About (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine

(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine (PubChem CID 90290066) has the molecular formula C31H47NOSi and a molecular weight of 477.81 g/mol. Its IUPAC name is (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine.

Molecular Properties

Compound Name(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine
PubChem CID90290066
Molecular FormulaC31H47NOSi
Molecular Weight477.81 g/mol
Exact Mass477.34
IUPAC Name(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine
SMILESC[C@@H]1[C@H](N)CC2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H47NOSi/c1-23-26(31(6)20-13-19-29(2,3)28(31)22-27(23)32)18-21-30(4,5)34(33,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,26-28,33H,13,18-22,32H2,1-6H3/t23-,26-,27+,28?,31+/m0/s1
InChIKeyQWUBFZDDOAXVOX-KBVZXLLLSA-N
XLogP6.11
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.81
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine?
The IUPAC name of (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine (CID 90290066) is (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine.
What is the SMILES notation for (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine?
The canonical SMILES for (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine is C[C@@H]1[C@H](N)CC2C(C)(C)CCC[C@]2(C)[C@H]1CCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine?
The InChIKey is QWUBFZDDOAXVOX-KBVZXLLLSA-N. The full InChI is InChI=1S/C31H47NOSi/c1-23-26(31(6)20-13-19-29(2,3)28(31)22-27(23)32)18-21-30(4,5)34(33,24-14-9-7-10-15-24)25-16-11-8-12-17-25/h7-12,14-17,23,26-28,33H,13,18-22,32H2,1-6H3/t23-,26-,27+,28?,31+/m0/s1.
What are the key properties of (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine?
(2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine has a molecular weight of 477.81 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,4aR)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-3,4a,8,8-tetramethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-amine is sourced from PubChem (CID 90290066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).