(1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

C26H30O7 — CID 101064063

IUPAC(1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC=CCc1cc2c(cc1OC)OC(C1[C@@]34C[C@H](C(C)(C)O)[C@]1(CC=C)C(=O)C=C3OCO4)O2
InChIInChI=1S/C26H30O7/c1-6-8-15-10-17-18(11-16(15)29-5)33-23(32-17)22-25(9-7-2)19(24(3,4)28)13-26(22)21(12-20(25)27)30-14-31-26/h6-7,10-12,19,22-23,28H,1-2,8-9,13-14H2,3-5H3/t19-,22?,23?,25-,26-/m1/s1
InChIKeyLWEDIQNSOBIAMP-RDCQHXETSA-N
MW454.52 g/mol
LogP3.70
Rot. Bonds7

About (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one

(1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one (PubChem CID 101064063) has the molecular formula C26H30O7 and a molecular weight of 454.52 g/mol. Its IUPAC name is (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one.

Molecular Properties

Compound Name(1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
PubChem CID101064063
Molecular FormulaC26H30O7
Molecular Weight454.52 g/mol
Exact Mass454.20
IUPAC Name(1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
SMILESC=CCc1cc2c(cc1OC)OC(C1[C@@]34C[C@H](C(C)(C)O)[C@]1(CC=C)C(=O)C=C3OCO4)O2
InChIInChI=1S/C26H30O7/c1-6-8-15-10-17-18(11-16(15)29-5)33-23(32-17)22-25(9-7-2)19(24(3,4)28)13-26(22)21(12-20(25)27)30-14-31-26/h6-7,10-12,19,22-23,28H,1-2,8-9,13-14H2,3-5H3/t19-,22?,23?,25-,26-/m1/s1
InChIKeyLWEDIQNSOBIAMP-RDCQHXETSA-N
XLogP3.70
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one with MolForge

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Related Compounds

(1R,8R,9R,10S)-10-methyl-8-prop-2-enyl-9-(3,4,5-trimethoxyphenyl)-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
CID 126695398
(1R,8S,9R,10S)-9-(7-hydroxy-1,3-benzodioxol-5-yl)-10-methyl-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one
CID 132561205
(2R,3S,3aS,5R)-5-methoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 44576117
5-[(2-methoxyphenyl)methoxy]-6-prop-2-enyl-1,3-benzodioxole
CID 139494892
2-(1,3-benzodioxol-5-yl)-5-methoxy-3-methyl-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-6-one
CID 600366
[(2R,3S,3aR,5R)-2-(3,4-dimethoxyphenyl)-3-methyl-6-oxo-3a-prop-2-enyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl] acetate
CID 10691541
(6S,7aR)-7a-[(2S)-1-(3-hydroxy-4-methoxyphenyl)propan-2-yl]-6-prop-2-enyl-6,7-dihydro-1,3-benzodioxol-5-one
CID 126508940
4-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-prop-2-enylbenzene
CID 129010804
(4R,6S)-4-(4,5-dimethoxy-2-prop-2-enylphenoxy)-3,4-dimethoxy-6-prop-2-enylcyclohex-2-en-1-one
CID 163062195
(E)-1-(1-adamantyl)-3-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]prop-2-en-1-one
CID 19571286
1-methoxy-4-[2-(4-methoxy-3-prop-2-enylphenyl)propan-2-yl]-2-prop-2-enylbenzene
CID 19042683
(6S,7aR)-6-prop-2-enyl-7a-[(2S)-1-(3,4,5-trimethoxyphenyl)propan-2-yl]-6,7-dihydro-1,3-benzodioxol-5-one
CID 126695399

Frequently Asked Questions

What is the IUPAC name of (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The IUPAC name of (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one (CID 101064063) is (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one.
What is the SMILES notation for (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The canonical SMILES for (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one is C=CCc1cc2c(cc1OC)OC(C1[C@@]34C[C@H](C(C)(C)O)[C@]1(CC=C)C(=O)C=C3OCO4)O2.
What is the InChIKey of (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
The InChIKey is LWEDIQNSOBIAMP-RDCQHXETSA-N. The full InChI is InChI=1S/C26H30O7/c1-6-8-15-10-17-18(11-16(15)29-5)33-23(32-17)22-25(9-7-2)19(24(3,4)28)13-26(22)21(12-20(25)27)30-14-31-26/h6-7,10-12,19,22-23,28H,1-2,8-9,13-14H2,3-5H3/t19-,22?,23?,25-,26-/m1/s1.
What are the key properties of (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one?
(1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one has a molecular weight of 454.52 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S,9S)-9-(2-hydroxypropan-2-yl)-11-(5-methoxy-6-prop-2-enyl-1,3-benzodioxol-2-yl)-8-prop-2-enyl-2,4-dioxatricyclo[6.2.1.01,5]undec-5-en-7-one is sourced from PubChem (CID 101064063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).