(1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione

C23H28O3 — CID 56964572

IUPAC(1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione
SMILESC=C1[C@@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@@]1(C)CC1=C2C(=O)C(OCC)=CC1=O
InChIInChI=1S/C23H28O3/c1-6-26-18-10-17(24)16-12-23(5)14(3)15(20(16)21(18)25)11-22(4)13(2)8-7-9-19(22)23/h8,10,15,19H,3,6-7,9,11-12H2,1-2,4-5H3/t15-,19+,22+,23-/m0/s1
InChIKeyGXNMLBUQQNMFRO-WUTZQBGQSA-N
MW352.47 g/mol
LogP4.70
Rot. Bonds2

About (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione

(1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione (PubChem CID 56964572) has the molecular formula C23H28O3 and a molecular weight of 352.47 g/mol. Its IUPAC name is (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione.

Molecular Properties

Compound Name(1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione
PubChem CID56964572
Molecular FormulaC23H28O3
Molecular Weight352.47 g/mol
Exact Mass352.20
IUPAC Name(1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione
SMILESC=C1[C@@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@@]1(C)CC1=C2C(=O)C(OCC)=CC1=O
InChIInChI=1S/C23H28O3/c1-6-26-18-10-17(24)16-12-23(5)14(3)15(20(16)21(18)25)11-22(4)13(2)8-7-9-19(22)23/h8,10,15,19H,3,6-7,9,11-12H2,1-2,4-5H3/t15-,19+,22+,23-/m0/s1
InChIKeyGXNMLBUQQNMFRO-WUTZQBGQSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione with MolForge

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Related Compounds

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CID 11724957
3-[[(1R,4aR,8aR)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 11187469
3-[[(1R,2R,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
CID 71726091
5-epi-Ilimaquinone
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Dysideanone B
CID 76321231
Isospongiaquinone
CID 11810478
(4aS,7S,7aR,12bR)-10-methoxy-4a,7,7a-trimethyl-4-methylidene-2,3,5,6,7,8-hexahydro-1H-benzo[f]fluorene-9,12-dione
CID 127042559
(4aR,6aR,12aS,12bR)-10-methoxy-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene-8,11-dione
CID 156016101
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CID 452505

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
The IUPAC name of (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione (CID 56964572) is (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione.
What is the SMILES notation for (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
The canonical SMILES for (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione is C=C1[C@@H]2C[C@]3(C)C(C)=CCC[C@H]3[C@@]1(C)CC1=C2C(=O)C(OCC)=CC1=O.
What is the InChIKey of (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
The InChIKey is GXNMLBUQQNMFRO-WUTZQBGQSA-N. The full InChI is InChI=1S/C23H28O3/c1-6-26-18-10-17(24)16-12-23(5)14(3)15(20(16)21(18)25)11-22(4)13(2)8-7-9-19(22)23/h8,10,15,19H,3,6-7,9,11-12H2,1-2,4-5H3/t15-,19+,22+,23-/m0/s1.
What are the key properties of (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione?
(1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione has a molecular weight of 352.47 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,15S)-4-ethoxy-9,14,15-trimethyl-17-methylidenetetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),4,13-triene-3,6-dione is sourced from PubChem (CID 56964572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).