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

C30H44O6 — CID 23427502

IUPAC(4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-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=C(O)C1=O
InChIInChI=1S/C30H44O6/c1-17-18(28(6)14-11-20(31)26(2,3)25(28)24(34)23(17)33)9-10-19-29(7)15-12-21(32)27(4,5)36-22(29)13-16-30(19,8)35/h19,22,34-35H,9-16H2,1-8H3/t19-,22-,28+,29-,30-/m1/s1
InChIKeyJSDOSRZMMGXYIQ-USJNMRNYSA-N
MW500.68 g/mol
LogP5.57
Rot. Bonds3

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

(4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (PubChem CID 23427502) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is (4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[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,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione
PubChem CID23427502
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name(4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-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=C(O)C1=O
InChIInChI=1S/C30H44O6/c1-17-18(28(6)14-11-20(31)26(2,3)25(28)24(34)23(17)33)9-10-19-29(7)15-12-21(32)27(4,5)36-22(29)13-16-30(19,8)35/h19,22,34-35H,9-16H2,1-8H3/t19-,22-,28+,29-,30-/m1/s1
InChIKeyJSDOSRZMMGXYIQ-USJNMRNYSA-N
XLogP5.57
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[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,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[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,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione (CID 23427502) is (4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[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,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[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,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-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=C(O)C1=O.
What is the InChIKey of (4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
The InChIKey is JSDOSRZMMGXYIQ-USJNMRNYSA-N. The full InChI is InChI=1S/C30H44O6/c1-17-18(28(6)14-11-20(31)26(2,3)25(28)24(34)23(17)33)9-10-19-29(7)15-12-21(32)27(4,5)36-22(29)13-16-30(19,8)35/h19,22,34-35H,9-16H2,1-8H3/t19-,22-,28+,29-,30-/m1/s1.
What are the key properties of (4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione?
(4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione has a molecular weight of 500.68 g/mol, XLogP of 5.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-5-[2-[(5aR,6R,7R,9aR)-7-hydroxy-2,2,5a,7-tetramethyl-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-8-hydroxy-1,1,4a,6-tetramethyl-3,4-dihydronaphthalene-2,7-dione is sourced from PubChem (CID 23427502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).