(5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione

C15H20O4 — CID 10378122

IUPAC(5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione
SMILESCC1(C)C[C@H]2C(=O)C3=C(COC3=O)C[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H20O4/c1-14(2)5-9-10(6-14)15(3,18)4-8-7-19-13(17)11(8)12(9)16/h9-10,18H,4-7H2,1-3H3/t9-,10+,15+/m1/s1
InChIKeyAYRLNCKMKMQWIA-FTGAXOIBSA-N
MW264.32 g/mol
LogP1.62
Rot. Bonds

About (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione

(5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione (PubChem CID 10378122) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione.

Molecular Properties

Compound Name(5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione
PubChem CID10378122
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione
SMILESCC1(C)C[C@H]2C(=O)C3=C(COC3=O)C[C@](C)(O)[C@H]2C1
InChIInChI=1S/C15H20O4/c1-14(2)5-9-10(6-14)15(3,18)4-8-7-19-13(17)11(8)12(9)16/h9-10,18H,4-7H2,1-3H3/t9-,10+,15+/m1/s1
InChIKeyAYRLNCKMKMQWIA-FTGAXOIBSA-N
XLogP1.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione with MolForge

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Related Compounds

Crispanone
CID 131751697
5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 13995409
Lactarorufin B
CID 182703
(+)-(1R,6S,7S)-Tremul-2-Ene-12(11)-Lactone
CID 46872583
(5S,5aS,8aR,9S)-5,9-dihydroxy-5,7,7-trimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one
CID 10869217
Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-
CID 156145
Lactarorufin D
CID 13995413
Lactarolide A
CID 46934149
5-Desoxylactarolide B
CID 49865782
Cochlate A
CID 90670059
Irlactin I
CID 146684319
Tremutin C
CID 156021419

Frequently Asked Questions

What is the IUPAC name of (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione?
The IUPAC name of (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione (CID 10378122) is (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione.
What is the SMILES notation for (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione?
The canonical SMILES for (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione is CC1(C)C[C@H]2C(=O)C3=C(COC3=O)C[C@](C)(O)[C@H]2C1.
What is the InChIKey of (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione?
The InChIKey is AYRLNCKMKMQWIA-FTGAXOIBSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2)5-9-10(6-14)15(3,18)4-8-7-19-13(17)11(8)12(9)16/h9-10,18H,4-7H2,1-3H3/t9-,10+,15+/m1/s1.
What are the key properties of (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione?
(5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione has a molecular weight of 264.32 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,5aS,8aR)-5-hydroxy-5,7,7-trimethyl-3,4,5a,6,8,8a-hexahydroazuleno[5,6-c]furan-1,9-dione is sourced from PubChem (CID 10378122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).