(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione

C30H44O5 — CID 163108813

IUPAC(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
SMILESCC1=C(CC[C@H]2[C@]3(C)CCC(=O)C(C)(C)O[C@H]3CC[C@]2(C)O)[C@@]2(C)CCC(=O)C(C)(C)C2=CC1=O
InChIInChI=1S/C30H44O5/c1-18-19(28(6)14-11-23(32)26(2,3)22(28)17-20(18)31)9-10-21-29(7)15-12-24(33)27(4,5)35-25(29)13-16-30(21,8)34/h17,21,25,34H,9-16H2,1-8H3/t21-,25-,28+,29-,30-/m0/s1
InChIKeyFWPPVCJRKMIHAF-RQBNPLOSSA-N
MW484.68 g/mol
LogP5.68
Rot. Bonds3

About (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione

(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (PubChem CID 163108813) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione.

Molecular Properties

Compound Name(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
PubChem CID163108813
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
SMILESCC1=C(CC[C@H]2[C@]3(C)CCC(=O)C(C)(C)O[C@H]3CC[C@]2(C)O)[C@@]2(C)CCC(=O)C(C)(C)C2=CC1=O
InChIInChI=1S/C30H44O5/c1-18-19(28(6)14-11-23(32)26(2,3)22(28)17-20(18)31)9-10-21-29(7)15-12-24(33)27(4,5)35-25(29)13-16-30(21,8)34/h17,21,25,34H,9-16H2,1-8H3/t21-,25-,28+,29-,30-/m0/s1
InChIKeyFWPPVCJRKMIHAF-RQBNPLOSSA-N
XLogP5.68
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.68
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The IUPAC name of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (CID 163108813) is (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione.
What is the SMILES notation for (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The canonical SMILES for (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione is CC1=C(CC[C@H]2[C@]3(C)CCC(=O)C(C)(C)O[C@H]3CC[C@]2(C)O)[C@@]2(C)CCC(=O)C(C)(C)C2=CC1=O.
What is the InChIKey of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The InChIKey is FWPPVCJRKMIHAF-RQBNPLOSSA-N. The full InChI is InChI=1S/C30H44O5/c1-18-19(28(6)14-11-23(32)26(2,3)22(28)17-20(18)31)9-10-21-29(7)15-12-24(33)27(4,5)35-25(29)13-16-30(21,8)34/h17,21,25,34H,9-16H2,1-8H3/t21-,25-,28+,29-,30-/m0/s1.
What are the key properties of (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
(4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione has a molecular weight of 484.68 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-5-[2-[(5aS,6S,7S,9aS)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione is sourced from PubChem (CID 163108813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).