(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

C30H44O5 — CID 23427503

IUPAC(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
SMILESCC1=C(CC[C@H]2C(C)CC[C@H]3OC(C)(C)C(=O)CC[C@@]32C)[C@]2(C)CCC(=O)C(C)(C)C2=C(O)C1=O
InChIInChI=1S/C30H44O5/c1-17-9-12-23-29(7,15-14-22(32)28(5,6)35-23)19(17)10-11-20-18(2)24(33)25(34)26-27(3,4)21(31)13-16-30(20,26)8/h17,19,23,34H,9-16H2,1-8H3/t17?,19-,23+,29+,30-/m0/s1
InChIKeyVTXYSDPCTJDOCW-WOOSGKEOSA-N
MW484.68 g/mol
LogP6.45
Rot. Bonds3

About (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

(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 (PubChem CID 23427503) has the molecular formula C30H44O5 and a molecular weight of 484.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23427503
Molecular FormulaC30H44O5
Molecular Weight484.68 g/mol
Exact Mass484.32
IUPAC Name(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
SMILESCC1=C(CC[C@H]2C(C)CC[C@H]3OC(C)(C)C(=O)CC[C@@]32C)[C@]2(C)CCC(=O)C(C)(C)C2=C(O)C1=O
InChIInChI=1S/C30H44O5/c1-17-9-12-23-29(7,15-14-22(32)28(5,6)35-23)19(17)10-11-20-18(2)24(33)25(34)26-27(3,4)21(31)13-16-30(20,26)8/h17,19,23,34H,9-16H2,1-8H3/t17?,19-,23+,29+,30-/m0/s1
InChIKeyVTXYSDPCTJDOCW-WOOSGKEOSA-N
XLogP6.45
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 ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(CC[C@H]2C(C)CC[C@H]3OC(C)(C)C(=O)CC[C@@]32C)[C@]2(C)CCC(=O)C(C)(C)C2=C(O)C1=O.
What is the InChIKey of (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?
The InChIKey is VTXYSDPCTJDOCW-WOOSGKEOSA-N. The full InChI is InChI=1S/C30H44O5/c1-17-9-12-23-29(7,15-14-22(32)28(5,6)35-23)19(17)10-11-20-18(2)24(33)25(34)26-27(3,4)21(31)13-16-30(20,26)8/h17,19,23,34H,9-16H2,1-8H3/t17?,19-,23+,29+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.68 g/mol, XLogP of 6.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23427503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).