(5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one

C30H46O3 — CID 163021380

IUPAC(5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
SMILESCC1=C(CC[C@H]2[C@@H](C)CC[C@H]3OC(C)(C)C(=O)CC[C@@]32C)[C@]2(C)CCC(=O)C(C)(C)[C@@H]2C=C1
InChIInChI=1S/C30H46O3/c1-19-9-13-23-27(3,4)24(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-26-30(22,8)18-16-25(32)28(5,6)33-26/h9,13,20,22-23,26H,10-12,14-18H2,1-8H3/t20-,22-,23-,26+,29-,30+/m0/s1
InChIKeyRXUGMNVIJAZLLP-MZGAQXAJSA-N
MW454.70 g/mol
LogP7.24
Rot. Bonds3

About (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one

(5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (PubChem CID 163021380) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one.

Molecular Properties

Compound Name(5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
PubChem CID163021380
Molecular FormulaC30H46O3
Molecular Weight454.70 g/mol
Exact Mass454.34
IUPAC Name(5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
SMILESCC1=C(CC[C@H]2[C@@H](C)CC[C@H]3OC(C)(C)C(=O)CC[C@@]32C)[C@]2(C)CCC(=O)C(C)(C)[C@@H]2C=C1
InChIInChI=1S/C30H46O3/c1-19-9-13-23-27(3,4)24(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-26-30(22,8)18-16-25(32)28(5,6)33-26/h9,13,20,22-23,26H,10-12,14-18H2,1-8H3/t20-,22-,23-,26+,29-,30+/m0/s1
InChIKeyRXUGMNVIJAZLLP-MZGAQXAJSA-N
XLogP7.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.70
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
The IUPAC name of (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (CID 163021380) is (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one.
What is the SMILES notation for (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
The canonical SMILES for (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one is CC1=C(CC[C@H]2[C@@H](C)CC[C@H]3OC(C)(C)C(=O)CC[C@@]32C)[C@]2(C)CCC(=O)C(C)(C)[C@@H]2C=C1.
What is the InChIKey of (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
The InChIKey is RXUGMNVIJAZLLP-MZGAQXAJSA-N. The full InChI is InChI=1S/C30H46O3/c1-19-9-13-23-27(3,4)24(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-26-30(22,8)18-16-25(32)28(5,6)33-26/h9,13,20,22-23,26H,10-12,14-18H2,1-8H3/t20-,22-,23-,26+,29-,30+/m0/s1.
What are the key properties of (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
(5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one has a molecular weight of 454.70 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6S,7S,9aR)-6-[2-[(4aR,8aR)-2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-4aH-naphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one is sourced from PubChem (CID 163021380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).