Cyanthiwigin U

C20H30O2 — CID 461034

IUPAC(3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-one
SMILESCC(C)C1=CC(=O)[C@@]2([C@H]1[C@H]3CC[C@](C=C[C@@]3(CC2)C)(C)O)C
InChIInChI=1S/C20H30O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15,17,22H,6-7,9,11H2,1-5H3/t15-,17-,18-,19+,20-/m1/s1
InChIKeyXIHVWXFBGJURKU-RACLHMPKSA-N
MW302.50 g/mol
LogP3.60
Rot. Bonds1

About Cyanthiwigin U

Cyanthiwigin U (PubChem CID 461034) has the molecular formula C20H30O2 and a molecular weight of 302.50 g/mol. Its IUPAC name is (3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-one.

Molecular Properties

Compound NameCyanthiwigin U
PubChem CID461034
Molecular FormulaC20H30O2
Molecular Weight302.50 g/mol
Exact Mass302.22
IUPAC Name(3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-one
SMILESCC(C)C1=CC(=O)[C@@]2([C@H]1[C@H]3CC[C@](C=C[C@@]3(CC2)C)(C)O)C
InChIInChI=1S/C20H30O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15,17,22H,6-7,9,11H2,1-5H3/t15-,17-,18-,19+,20-/m1/s1
InChIKeyXIHVWXFBGJURKU-RACLHMPKSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity558

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Gestodene
CID 3033968
(4aS,6S,8aR)-6-hydroxy-4,8a-dimethyl-6-(prop-1-en-2-yl)-4a,5,6,7,8,8a-hexahydronaphthalen-2(1H)-one
CID 57393409
(1S,2R,4aS,9aS)-1-[(Z)-5-hydroxy-3-(hydroxymethyl)pent-3-enyl]-1,2,6-trimethyl-3,4a,5,8,9,9a-hexahydro-2H-benzo[7]annulen-4-one
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Org 30659
CID 159355
alpha-Rotunol
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Cyathin A3
CID 442017
13-Hydroxy-7,14-labdadien-6-one
CID 23757252
13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one
CID 2999
3-Hydroxybisabola-1,10-dien-9-one
CID 14633004
(4aR,6S,8aS)-6-acetyl-4a-hydroxy-4,8a-dimethyl-5,6,7,8-tetrahydro-1H-naphthalen-2-one
CID 71681103
(E)-2-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]ethyl]but-2-enedioic acid
CID 146000465
(3aR,6R,7S,7aR)-7-[(Z)-5-hydroxy-3-(hydroxymethyl)-5-oxo-pent-3-enyl]-3,3a,6,7-tetramethyl-4,5,6,7a-tetrahydro-1H-indene-2-carboxylic acid
CID 146000760

Frequently Asked Questions

What is the IUPAC name of Cyanthiwigin U?
The IUPAC name of Cyanthiwigin U (CID 461034) is (3aS,5aS,8S,10aR,10bS)-8-hydroxy-3a,5a,8-trimethyl-1-propan-2-yl-4,5,9,10,10a,10b-hexahydrocyclohepta[e]inden-3-one.
What is the SMILES notation for Cyanthiwigin U?
The canonical SMILES for Cyanthiwigin U is CC(C)C1=CC(=O)[C@@]2([C@H]1[C@H]3CC[C@](C=C[C@@]3(CC2)C)(C)O)C.
What is the InChIKey of Cyanthiwigin U?
The InChIKey is XIHVWXFBGJURKU-RACLHMPKSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)14-12-16(21)20(5)11-9-18(3)8-10-19(4,22)7-6-15(18)17(14)20/h8,10,12-13,15,17,22H,6-7,9,11H2,1-5H3/t15-,17-,18-,19+,20-/m1/s1.
What are the key properties of Cyanthiwigin U?
Cyanthiwigin U has a molecular weight of 302.50 g/mol, XLogP of 3.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Cyanthiwigin U is sourced from PubChem (CID 461034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).