(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

C21H26O4 — CID 135737641

IUPAC(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
SMILESC=C(C)[C@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@@H]1OC)OC2=O
InChIInChI=1S/C21H26O4/c1-12(2)18-7-6-15-11-17(25-21(15)22)9-13(3)8-16-10-14(4)19(24-16)20(18)23-5/h8,10-11,17-18,20H,1,6-7,9H2,2-5H3/b13-8-/t17-,18+,20+/m0/s1
InChIKeyODVCRTZCBFWAOL-MEBDZDATSA-N
MW342.44 g/mol
LogP4.91
Rot. Bonds2

About (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

(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 (PubChem CID 135737641) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135737641
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name(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
SMILESC=C(C)[C@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@@H]1OC)OC2=O
InChIInChI=1S/C21H26O4/c1-12(2)18-7-6-15-11-17(25-21(15)22)9-13(3)8-16-10-14(4)19(24-16)20(18)23-5/h8,10-11,17-18,20H,1,6-7,9H2,2-5H3/b13-8-/t17-,18+,20+/m0/s1
InChIKeyODVCRTZCBFWAOL-MEBDZDATSA-N
XLogP4.91
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
[(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
(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
4-hydroxy-5-methyl-8-prop-1-en-2-yl-10-oxabicyclo[7.2.1]dodeca-1(12),5-dien-11-one
CID 74369134
(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
(2E,5R,11R)-14-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-3-methyl-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 135798314
(4R,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 162955521
(4R,5E,7E,10E,13R)-11-methyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
CID 163188442
(1R,5S,7Z,11S,12R,13S,14S)-12,13-dihydroxy-7,11-dimethyl-14-prop-1-en-2-yl-4,16-dioxatricyclo[10.3.1.12,5]heptadeca-2(17),7-diene-3,9-dione
CID 10832484
[(3S,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
CID 90661008
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
CID 10785747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)[C@H]1CCC2=C[C@H](C/C(C)=C\c3cc(C)c(o3)[C@@H]1OC)OC2=O.
What is the InChIKey of (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?
The InChIKey is ODVCRTZCBFWAOL-MEBDZDATSA-N. The full InChI is InChI=1S/C21H26O4/c1-12(2)18-7-6-15-11-17(25-21(15)22)9-13(3)8-16-10-14(4)19(24-16)20(18)23-5/h8,10-11,17-18,20H,1,6-7,9H2,2-5H3/b13-8-/t17-,18+,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 342.44 g/mol, XLogP of 4.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135737641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).