(1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

C30H44O4 — CID 132919154

IUPAC(1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC(C)=CCC[C@H](C)[C@@]1(O)C(=O)C=C(C)[C@@H]2[C@H]3C(=O)[C@](O)([C@@H](C)CCC=C(C)C)[C@H](C=C3C)[C@@H]21
InChIInChI=1S/C30H44O4/c1-17(2)11-9-13-21(7)29(33)23-15-19(5)26(28(29)32)25-20(6)16-24(31)30(34,27(23)25)22(8)14-10-12-18(3)4/h11-12,15-16,21-23,25-27,33-34H,9-10,13-14H2,1-8H3/t21-,22-,23+,25+,26-,27-,29-,30+/m0/s1
InChIKeyULCRKUCNGNUAOQ-SEGWLYPUSA-N
MW468.68 g/mol
LogP5.75
Rot. Bonds8

About (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

(1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (PubChem CID 132919154) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.

Molecular Properties

Compound Name(1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
PubChem CID132919154
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name(1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
SMILESCC(C)=CCC[C@H](C)[C@@]1(O)C(=O)C=C(C)[C@@H]2[C@H]3C(=O)[C@](O)([C@@H](C)CCC=C(C)C)[C@H](C=C3C)[C@@H]21
InChIInChI=1S/C30H44O4/c1-17(2)11-9-13-21(7)29(33)23-15-19(5)26(28(29)32)25-20(6)16-24(31)30(34,27(23)25)22(8)14-10-12-18(3)4/h11-12,15-16,21-23,25-27,33-34H,9-10,13-14H2,1-8H3/t21-,22-,23+,25+,26-,27-,29-,30+/m0/s1
InChIKeyULCRKUCNGNUAOQ-SEGWLYPUSA-N
XLogP5.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione with MolForge

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Related Compounds

4-hydroxy-2-methyl-5-(6-methylhept-5-en-2-yl)cyclohex-2-en-1-one
CID 155887258
(1R,3S,7R,11R,12S)-12-[[(1S,3R,6S,7R,11R)-10-formyl-3,14-dimethyl-6-[(2S)-6-methylhept-5-en-2-yl]-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]oxy]-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 163104079
3-hydroxy-3-methyl-7-(6-methylhepta-1,5-dien-2-yl)-6-propan-2-ylbicyclo[2.2.2]oct-5-en-2-one
CID 15347151
4-hydroxy-5-methyl-3-(6-methylhept-5-en-2-yl)cyclohexa-3,5-diene-1,2-dione
CID 14563008
4-[(2S)-6-methylhept-5-en-2-yl]benzaldehyde
CID 102063199
(4S,6S)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-(1-hydroxy-5-methylhex-4-enyl)-3-methyl-4-(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 132915530
1-methyl-3-(6-methylhept-5-en-2-yl)-2H-pyrrol-5-one
CID 10512531
(1S,2R,7R,8R)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
CID 177404816
3-methoxy-5-methyl-2-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-2,5-diene-1,4-dione
CID 102204926
methane;1-methyl-4-[(2S)-6-methylhept-5-en-2-yl]benzene
CID 160825618
(1R,2S,3R,6S,8S)-1,5-dimethyl-8-(6-methylhept-5-en-2-yl)-11-oxatricyclo[5.3.1.02,6]undec-4-en-3-ol
CID 10017939
(1R,3S,7R,11S,12R)-1,4-dimethyl-12-[(2S)-6-methylhept-5-en-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-4,8-diene-8-carbaldehyde
CID 149356934

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The IUPAC name of (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione (CID 132919154) is (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione.
What is the SMILES notation for (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The canonical SMILES for (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is CC(C)=CCC[C@H](C)[C@@]1(O)C(=O)C=C(C)[C@@H]2[C@H]3C(=O)[C@](O)([C@@H](C)CCC=C(C)C)[C@H](C=C3C)[C@@H]21.
What is the InChIKey of (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
The InChIKey is ULCRKUCNGNUAOQ-SEGWLYPUSA-N. The full InChI is InChI=1S/C30H44O4/c1-17(2)11-9-13-21(7)29(33)23-15-19(5)26(28(29)32)25-20(6)16-24(31)30(34,27(23)25)22(8)14-10-12-18(3)4/h11-12,15-16,21-23,25-27,33-34H,9-10,13-14H2,1-8H3/t21-,22-,23+,25+,26-,27-,29-,30+/m0/s1.
What are the key properties of (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione?
(1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione has a molecular weight of 468.68 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,7S,8R,10S)-3,10-dihydroxy-6,12-dimethyl-3,10-bis[(2S)-6-methylhept-5-en-2-yl]tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione is sourced from PubChem (CID 132919154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).