(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one

C34H55NO3 — CID 130426518

IUPAC(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one
SMILESCC(=O)/C=C1/[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(CCO)CCC(C)(C)CC1C
InChIInChI=1S/C34H55NO3/c1-23-20-29(3,4)13-15-34(23,17-18-36)16-14-30(5,6)33(10)12-11-26-31(7,8)28-25(22-35-38-28)21-32(26,9)27(33)19-24(2)37/h19,22-23,26,36H,11-18,20-21H2,1-10H3/b27-19-/t23?,26-,32-,33+,34+/m0/s1
InChIKeyVJQOORXIGRPORV-KCQGQESGSA-N
MW525.82 g/mol
LogP8.47
Rot. Bonds7

About (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one

(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one (PubChem CID 130426518) has the molecular formula C34H55NO3 and a molecular weight of 525.82 g/mol. Its IUPAC name is (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one.

Molecular Properties

Compound Name(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one
PubChem CID130426518
Molecular FormulaC34H55NO3
Molecular Weight525.82 g/mol
Exact Mass525.42
IUPAC Name(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one
SMILESCC(=O)/C=C1/[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(CCO)CCC(C)(C)CC1C
InChIInChI=1S/C34H55NO3/c1-23-20-29(3,4)13-15-34(23,17-18-36)16-14-30(5,6)33(10)12-11-26-31(7,8)28-25(22-35-38-28)21-32(26,9)27(33)19-24(2)37/h19,22-23,26,36H,11-18,20-21H2,1-10H3/b27-19-/t23?,26-,32-,33+,34+/m0/s1
InChIKeyVJQOORXIGRPORV-KCQGQESGSA-N
XLogP8.47
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one?
The IUPAC name of (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one (CID 130426518) is (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one.
What is the SMILES notation for (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one?
The canonical SMILES for (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one is CC(=O)/C=C1/[C@@]2(C)Cc3cnoc3C(C)(C)[C@@H]2CC[C@@]1(C)C(C)(C)CC[C@@]1(CCO)CCC(C)(C)CC1C.
What is the InChIKey of (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one?
The InChIKey is VJQOORXIGRPORV-KCQGQESGSA-N. The full InChI is InChI=1S/C34H55NO3/c1-23-20-29(3,4)13-15-34(23,17-18-36)16-14-30(5,6)33(10)12-11-26-31(7,8)28-25(22-35-38-28)21-32(26,9)27(33)19-24(2)37/h19,22-23,26,36H,11-18,20-21H2,1-10H3/b27-19-/t23?,26-,32-,33+,34+/m0/s1.
What are the key properties of (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one?
(1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one has a molecular weight of 525.82 g/mol, XLogP of 8.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[(4aS,6S,8aR)-6-[4-[(1R)-1-(2-hydroxyethyl)-2,4,4-trimethylcyclohexyl]-2-methylbutan-2-yl]-4a,6,9,9-tetramethyl-4,7,8,8a-tetrahydrobenzo[f][1,2]benzoxazol-5-ylidene]propan-2-one is sourced from PubChem (CID 130426518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).