(5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one

C30H48O3 — CID 15513432

IUPAC(5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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)CC[C@H](O)C(C)(C)[C@@H]2C=C1
InChIInChI=1S/C30H48O3/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/h9,13,20,22-24,26,31H,10-12,14-18H2,1-8H3/t20-,22-,23+,24+,26+,29-,30+/m1/s1
InChIKeyAEKKIVGJEKXBHB-UNJIBNEDSA-N
MW456.71 g/mol
LogP7.04
Rot. Bonds3

About (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one

(5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (PubChem CID 15513432) has the molecular formula C30H48O3 and a molecular weight of 456.71 g/mol. Its IUPAC name is (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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(5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
PubChem CID15513432
Molecular FormulaC30H48O3
Molecular Weight456.71 g/mol
Exact Mass456.36
IUPAC Name(5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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)CC[C@H](O)C(C)(C)[C@@H]2C=C1
InChIInChI=1S/C30H48O3/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/h9,13,20,22-24,26,31H,10-12,14-18H2,1-8H3/t20-,22-,23+,24+,26+,29-,30+/m1/s1
InChIKeyAEKKIVGJEKXBHB-UNJIBNEDSA-N
XLogP7.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.71
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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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Related Compounds

(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
6-[2-(2,5,5,8a-tetramethyl-6-oxo-7,8-dihydro-3H-naphthalen-1-yl)ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one
CID 163137396
(4aS)-5-[2-[(5aR,6S,9aR)-2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
CID 23427503
5-[2-(2,2,5a,7-tetramethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl)ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
CID 163108303
(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a-trimethyl-3-oxo-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
CID 10051114
(2S,4aR,5S,8aR)-5-[2-[(1S,2R,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162924408
(5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one
CID 162948064
(2R,4aR)-6-methoxy-1,1,4a,7-tetramethyl-2,3,4,10a-tetrahydrophenanthren-2-ol
CID 102361046
1,5,5,8-tetramethyl-12-oxabicyclo[9.1.0]dodec-7-ene-4,6-diol
CID 162946940
4-[2-(furan-3-yl)ethyl]-7-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 76518516
(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 163067616
1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 132961519

Frequently Asked Questions

What is the IUPAC name of (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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 (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one (CID 15513432) is (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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 (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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 (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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)CC[C@H](O)C(C)(C)[C@@H]2C=C1.
What is the InChIKey of (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
The InChIKey is AEKKIVGJEKXBHB-UNJIBNEDSA-N. The full InChI is InChI=1S/C30H48O3/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/h9,13,20,22-24,26,31H,10-12,14-18H2,1-8H3/t20-,22-,23+,24+,26+,29-,30+/m1/s1.
What are the key properties of (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[b]oxepin-3-one?
(5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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 456.71 g/mol, XLogP of 7.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,7R,9aS)-6-[2-[(4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydronaphthalen-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 15513432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).