(3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one

C24H36O3 — CID 139048358

IUPAC(3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one
SMILESCC1=CC(=O)C(C)=C2O[C@@]3(C[C@]12C)[C@@H](C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C
InChIInChI=1S/C24H36O3/c1-14-8-9-18-21(4,5)19(26)10-11-23(18,7)24(14)13-22(6)15(2)12-17(25)16(3)20(22)27-24/h12,14,18-19,26H,8-11,13H2,1-7H3/t14-,18-,19-,22+,23-,24-/m0/s1
InChIKeyQSKNABACZZQUJZ-HIRZNULXSA-N
MW372.55 g/mol
LogP5.19
Rot. Bonds

About (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one

(3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one (PubChem CID 139048358) has the molecular formula C24H36O3 and a molecular weight of 372.55 g/mol. Its IUPAC name is (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one.

Molecular Properties

Compound Name(3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one
PubChem CID139048358
Molecular FormulaC24H36O3
Molecular Weight372.55 g/mol
Exact Mass372.27
IUPAC Name(3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one
SMILESCC1=CC(=O)C(C)=C2O[C@@]3(C[C@]12C)[C@@H](C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C
InChIInChI=1S/C24H36O3/c1-14-8-9-18-21(4,5)19(26)10-11-23(18,7)24(14)13-22(6)15(2)12-17(25)16(3)20(22)27-24/h12,14,18-19,26H,8-11,13H2,1-7H3/t14-,18-,19-,22+,23-,24-/m0/s1
InChIKeyQSKNABACZZQUJZ-HIRZNULXSA-N
XLogP5.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.55
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one with MolForge

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Related Compounds

methyl (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-5'-carboxylate
CID 154700470
(3R,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 23955789
(2R,4aS,4bR,7S,8S,8aR,10aR)-1,1,4a,7,7',8a-hexamethylspiro[2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthrene-8,2'-3H-1-benzofuran]-2,5'-diol
CID 162901579
(2R,4aS,5S,6R,8aR)-6'-amino-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3,8-dihydrofuro[2,3-e]isoindole]-2,4'-diol
CID 124859333
(1S,10R,11S,14S,16S)-16-hydroxy-5-[(E,1R)-1-hydroxy-2-methylidenepent-3-enyl]-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
CID 162936847
16-hydroxy-5-(1-hydroxy-2-methylidenepent-3-enyl)-10,11,15,15-tetramethyl-2-oxatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),5-diene-4,7-dione
CID 162936846
(2S)-2-[(3S,4aR,7R,8S,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]-3-hydroxypropanoic acid
CID 163138572
5-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanoic acid
CID 125416444
(3S,4aR,7S,8S,8aR)-7'-[(3S,4aR,7S,8S,8'R,8aR)-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-6,8-dihydro-3H-furo[3,4-g][1]benzofuran]-8'-yl]-3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-6'-one
CID 163026050
(2R)-2-[(3R,4aR,7R,8R,8aS)-3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl]pentanedioic acid
CID 124871460
(1R,2S,4aS,5R,5'S,6R,8aR)-1,5'-bis(hydroxymethyl)-1,4a,5',6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxolane]-2-ol
CID 7269626
(4S,4aS,7R,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
CID 51692901

Frequently Asked Questions

What is the IUPAC name of (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one?
The IUPAC name of (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one (CID 139048358) is (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one.
What is the SMILES notation for (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one?
The canonical SMILES for (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one is CC1=CC(=O)C(C)=C2O[C@@]3(C[C@]12C)[C@@H](C)CC[C@H]1C(C)(C)[C@@H](O)CC[C@@]13C.
What is the InChIKey of (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one?
The InChIKey is QSKNABACZZQUJZ-HIRZNULXSA-N. The full InChI is InChI=1S/C24H36O3/c1-14-8-9-18-21(4,5)19(26)10-11-23(18,7)24(14)13-22(6)15(2)12-17(25)16(3)20(22)27-24/h12,14,18-19,26H,8-11,13H2,1-7H3/t14-,18-,19-,22+,23-,24-/m0/s1.
What are the key properties of (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one?
(3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one has a molecular weight of 372.55 g/mol, XLogP of 5.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'aR,4aS,7S,8S,8aS)-3-hydroxy-3'a,4,4,4',7,7',8a-heptamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3H-1-benzofuran]-6'-one is sourced from PubChem (CID 139048358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).