(1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione

C27H36O6 — CID 127038083

IUPAC(1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione
SMILESCC1=CC[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2
InChIInChI=1S/C27H36O6/c1-14-8-9-19-25(6,27(14)13-17-22(33-27)15(2)16(3)31-23(17)30)11-10-18-24(4,5)32-21(29)12-20(28)26(18,19)7/h8,18-20,28H,9-13H2,1-7H3/t18-,19-,20-,25+,26-,27-/m0/s1
InChIKeyTXWMHOWQHXLYRF-XTADJAQGSA-N
MW456.58 g/mol
LogP4.41
Rot. Bonds

About (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione

(1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione (PubChem CID 127038083) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione.

Molecular Properties

Compound Name(1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione
PubChem CID127038083
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name(1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione
SMILESCC1=CC[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2
InChIInChI=1S/C27H36O6/c1-14-8-9-19-25(6,27(14)13-17-22(33-27)15(2)16(3)31-23(17)30)11-10-18-24(4,5)32-21(29)12-20(28)26(18,19)7/h8,18-20,28H,9-13H2,1-7H3/t18-,19-,20-,25+,26-,27-/m0/s1
InChIKeyTXWMHOWQHXLYRF-XTADJAQGSA-N
XLogP4.41
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione?
The IUPAC name of (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione (CID 127038083) is (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione.
What is the SMILES notation for (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione?
The canonical SMILES for (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione is CC1=CC[C@@H]2[C@@]3(C)[C@@H](O)CC(=O)OC(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2.
What is the InChIKey of (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione?
The InChIKey is TXWMHOWQHXLYRF-XTADJAQGSA-N. The full InChI is InChI=1S/C27H36O6/c1-14-8-9-19-25(6,27(14)13-17-22(33-27)15(2)16(3)31-23(17)30)11-10-18-24(4,5)32-21(29)12-20(28)26(18,19)7/h8,18-20,28H,9-13H2,1-7H3/t18-,19-,20-,25+,26-,27-/m0/s1.
What are the key properties of (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione?
(1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione has a molecular weight of 456.58 g/mol, XLogP of 4.41, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5aR,7aR,8S,11aR,11bR)-1-hydroxy-5,5,6',7',7a,9,11b-heptamethylspiro[2,5a,6,7,11,11a-hexahydro-1H-naphtho[2,1-c]oxepine-8,2'-3H-furo[3,2-c]pyran]-3,4'-dione is sourced from PubChem (CID 127038083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).