[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone

C22H34O3S2 — CID 10938501

IUPAC[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@]1(C)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C22H34O3S2/c1-12(2)14-7-9-21(4)11-16-15(13(3)18(23)19(24)17(14)21)8-10-22(16,5)27-20(25)26-6/h11-13,15,18-19,23-24H,7-10H2,1-6H3/b16-11+/t13-,15+,18-,19-,21-,22-/m1/s1
InChIKeyXZJKRVPZCYCBPN-XAMPOEPNSA-N
MW410.65 g/mol
LogP5.42
Rot. Bonds2

About [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone

[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone (PubChem CID 10938501) has the molecular formula C22H34O3S2 and a molecular weight of 410.65 g/mol. Its IUPAC name is [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone.

Molecular Properties

Compound Name[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone
PubChem CID10938501
Molecular FormulaC22H34O3S2
Molecular Weight410.65 g/mol
Exact Mass410.19
IUPAC Name[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone
SMILESCSC(=O)S[C@]1(C)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O)[C@H](O)[C@@H]2C
InChIInChI=1S/C22H34O3S2/c1-12(2)14-7-9-21(4)11-16-15(13(3)18(23)19(24)17(14)21)8-10-22(16,5)27-20(25)26-6/h11-13,15,18-19,23-24H,7-10H2,1-6H3/b16-11+/t13-,15+,18-,19-,21-,22-/m1/s1
InChIKeyXZJKRVPZCYCBPN-XAMPOEPNSA-N
XLogP5.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone with MolForge

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Related Compounds

(1R,2E,7S,8R,9R,10R)-9,10-dihydroxy-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradeca-2,11-dien-4-one
CID 170982215
2-[[9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-3,5-dihydroxy-6-(methoxymethyl)oxan-4-one
CID 163003613
(2S,3R,4S,5S,6R)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71306453
(4aR,6S,7R,8R,8aS)-6-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 101410224
14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1,6-diene-4,8,9-triol
CID 76518605
(3aS,6S)-6-hydroxy-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]indene-8-carbaldehyde
CID 177144270
(1R,3S,8S,9R,11R,14R)-3,14-dimethyl-10-methylidene-6-propan-2-yltricyclo[9.3.0.03,7]tetradec-6-ene-8,9-diol
CID 166445979
(3aS,5aR,6S)-8-(1,3-dithiolan-2-yl)-3a-methyl-1-propan-2-yl-3,4,5,5a,6,7-hexahydro-2H-cyclohepta[e]inden-6-ol
CID 177144267
(3aR,5aR,6S,10aS)-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrocyclohepta[e]inden-6-ol
CID 101427434
5a,5b,8,11a-tetramethyl-3a-(oxiran-2-yl)-1-propan-2-yl-3,4,5,6,7,7a,8,9,10,11,11b,12,13,13a-tetradecahydro-2H-cyclopenta[a]chrysen-9-ol
CID 123199772
6-hydroxy-7-methoxy-3a,5a-dimethyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[e]indene-8-carbaldehyde
CID 78142515
methyl (3aS,5aR,10aR)-6-hydroxy-8-(hydroxymethyl)-5a-methyl-1-propan-2-yl-2,3,4,5,6,7,10,10a-octahydrocyclohepta[g]indene-3a-carboxylate
CID 15984523

Frequently Asked Questions

What is the IUPAC name of [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone?
The IUPAC name of [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone (CID 10938501) is [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone.
What is the SMILES notation for [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone?
The canonical SMILES for [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone is CSC(=O)S[C@]1(C)CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O)[C@H](O)[C@@H]2C.
What is the InChIKey of [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone?
The InChIKey is XZJKRVPZCYCBPN-XAMPOEPNSA-N. The full InChI is InChI=1S/C22H34O3S2/c1-12(2)14-7-9-21(4)11-16-15(13(3)18(23)19(24)17(14)21)8-10-22(16,5)27-20(25)26-6/h11-13,15,18-19,23-24H,7-10H2,1-6H3/b16-11+/t13-,15+,18-,19-,21-,22-/m1/s1.
What are the key properties of [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone?
[(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone has a molecular weight of 410.65 g/mol, XLogP of 5.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2E,4R,7S,8R,9R,10R)-9,10-dihydroxy-1,4,8-trimethyl-12-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-2,11-dienyl]sulfanyl-methylsulfanylmethanone is sourced from PubChem (CID 10938501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).