(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone

C30H30O8 — CID 164666349

IUPAC(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone
SMILESC/C=C/C=C/C(=O)[C@H]1[C@@H]2C(=O)C(C)=C(OC)C(=O)[C@@]23CC(=O)C2=CC[C@H](C)[C@@]14C(=O)C(OC)=C(C)C(=O)[C@]243
InChIInChI=1S/C30H30O8/c1-7-8-9-10-18(31)20-21-22(33)15(3)23(37-5)26(35)28(21)13-19(32)17-12-11-14(2)29(20)27(36)24(38-6)16(4)25(34)30(17,28)29/h7-10,12,14,20-21H,11,13H2,1-6H3/b8-7+,10-9+/t14-,20-,21+,28+,29-,30-/m0/s1
InChIKeyAWTOWIMJCDPBJD-FLCIQADXSA-N
MW518.56 g/mol
LogP2.98
Rot. Bonds5

About (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone

(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone (PubChem CID 164666349) has the molecular formula C30H30O8 and a molecular weight of 518.56 g/mol. Its IUPAC name is (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone.

Molecular Properties

Compound Name(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone
PubChem CID164666349
Molecular FormulaC30H30O8
Molecular Weight518.56 g/mol
Exact Mass518.19
IUPAC Name(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone
SMILESC/C=C/C=C/C(=O)[C@H]1[C@@H]2C(=O)C(C)=C(OC)C(=O)[C@@]23CC(=O)C2=CC[C@H](C)[C@@]14C(=O)C(OC)=C(C)C(=O)[C@]243
InChIInChI=1S/C30H30O8/c1-7-8-9-10-18(31)20-21-22(33)15(3)23(37-5)26(35)28(21)13-19(32)17-12-11-14(2)29(20)27(36)24(38-6)16(4)25(34)30(17,28)29/h7-10,12,14,20-21H,11,13H2,1-6H3/b8-7+,10-9+/t14-,20-,21+,28+,29-,30-/m0/s1
InChIKeyAWTOWIMJCDPBJD-FLCIQADXSA-N
XLogP2.98
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.56
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone with MolForge

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Related Compounds

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CID 11255928
(1R,2S,3S,8S,11R,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dihydroxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,14,18-triene-4,7,10,13,16-pentone
CID 135035070
(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-2,6-dimethoxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,4,5,8-tetrone
CID 164666346
4,5-Dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
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4,5-dimethoxy-2-methyl-7-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 70392869
4,5-Dimethoxy-2-methyl-7-prop-2-enyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 86718797
(1R,8S)-4,5-di((113C)methoxy)-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
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(1R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
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(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
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(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10879495
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 10977798
(1R,2S,7R,8S)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone?
The IUPAC name of (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone (CID 164666349) is (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone.
What is the SMILES notation for (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone?
The canonical SMILES for (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone is C/C=C/C=C/C(=O)[C@H]1[C@@H]2C(=O)C(C)=C(OC)C(=O)[C@@]23CC(=O)C2=CC[C@H](C)[C@@]14C(=O)C(OC)=C(C)C(=O)[C@]243.
What is the InChIKey of (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone?
The InChIKey is AWTOWIMJCDPBJD-FLCIQADXSA-N. The full InChI is InChI=1S/C30H30O8/c1-7-8-9-10-18(31)20-21-22(33)15(3)23(37-5)26(35)28(21)13-19(32)17-12-11-14(2)29(20)27(36)24(38-6)16(4)25(34)30(17,28)29/h7-10,12,14,20-21H,11,13H2,1-6H3/b8-7+,10-9+/t14-,20-,21+,28+,29-,30-/m0/s1.
What are the key properties of (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone?
(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone has a molecular weight of 518.56 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone is sourced from PubChem (CID 164666349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).