(1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione

C20H24O6 — CID 11617447

IUPAC(1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione
SMILESC=C(C)[C@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)[C@]2(O)OC(=C(C)C2=O)[C@@H]1O
InChIInChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)20(24)18(22)11(5)17(26-20)16(13)21/h8,13-16,21,24H,1,3,6-7H2,2,4-5H3/t13-,14-,15-,16-,20+/m1/s1
InChIKeyAIDLGOARWPUFNT-MQVHAOHTSA-N
MW360.41 g/mol
LogP1.94
Rot. Bonds2

About (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione

(1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione (PubChem CID 11617447) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione.

Molecular Properties

Compound Name(1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione
PubChem CID11617447
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name(1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione
SMILESC=C(C)[C@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)[C@]2(O)OC(=C(C)C2=O)[C@@H]1O
InChIInChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)20(24)18(22)11(5)17(26-20)16(13)21/h8,13-16,21,24H,1,3,6-7H2,2,4-5H3/t13-,14-,15-,16-,20+/m1/s1
InChIKeyAIDLGOARWPUFNT-MQVHAOHTSA-N
XLogP1.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione with MolForge

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Related Compounds

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CID 74369134
(4S,5E,8R,9R)-4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 24939423
(2R,3R,9S,10S)-10-methoxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-trien-5-one
CID 10593413
[(2Z,5S,11R,12S)-3,14-dimethyl-7,13-dioxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[10.3.1.15,8]heptadeca-2,8(17),14-trien-1-yl] acetate
CID 135665597
(2Z,5S,11R,12R)-12-methoxy-3,14-dimethyl-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraen-7-one
CID 135737641
[(4R,5E,8S,9S)-5-methyl-11-oxo-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-4-yl] 2-chloropyridine-3-carboxylate
CID 155532815
(4R,7Z,11R,13S)-11-hydroxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),7-diene-6,9,15-trione
CID 162920199
(4Z,8Z,12S,13S)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
CID 10041594
(4S,5S)-5-prop-1-en-2-yl-3,10-dioxatricyclo[6.4.1.04,13]trideca-1(13),8,11-trien-2-one
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(1R,2S,5E)-2-hydroxy-1,5-dimethyl-8-prop-1-en-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,11-dien-16-one
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(4R)-1,3-dimethyl-4-prop-1-en-2-ylcyclohexene
CID 167459403
[(3aS,4S,5S,6S,10E,11aR)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163024323

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione?
The IUPAC name of (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione (CID 11617447) is (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione.
What is the SMILES notation for (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione?
The canonical SMILES for (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione is C=C(C)[C@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)[C@]2(O)OC(=C(C)C2=O)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione?
The InChIKey is AIDLGOARWPUFNT-MQVHAOHTSA-N. The full InChI is InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(25-19(12)23)15(10(3)4)20(24)18(22)11(5)17(26-20)16(13)21/h8,13-16,21,24H,1,3,6-7H2,2,4-5H3/t13-,14-,15-,16-,20+/m1/s1.
What are the key properties of (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione?
(1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione has a molecular weight of 360.41 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,9R,10R)-1,10-dihydroxy-12-methyl-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-6(15),11-diene-5,13-dione is sourced from PubChem (CID 11617447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).