(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol

C24H34O4 — CID 70893519

IUPAC(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1[C@H]1C[C@H]1[C@@]2(O)/C=C\CO)CC1(CC4)OCCO1
InChIInChI=1S/C24H34O4/c1-22-8-5-17-16-6-9-23(27-11-12-28-23)14-15(16)3-4-18(17)21(22)19-13-20(19)24(22,26)7-2-10-25/h2,7,17-21,25-26H,3-6,8-14H2,1H3/b7-2-/t17-,18-,19+,20-,21-,22+,24+/m1/s1
InChIKeyAZVARXAJENKPNR-RXXYNSOKSA-N
MW386.53 g/mol
LogP3.58
Rot. Bonds2

About (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol

(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol (PubChem CID 70893519) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol.

Molecular Properties

Compound Name(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
PubChem CID70893519
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol
SMILESC[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1[C@H]1C[C@H]1[C@@]2(O)/C=C\CO)CC1(CC4)OCCO1
InChIInChI=1S/C24H34O4/c1-22-8-5-17-16-6-9-23(27-11-12-28-23)14-15(16)3-4-18(17)21(22)19-13-20(19)24(22,26)7-2-10-25/h2,7,17-21,25-26H,3-6,8-14H2,1H3/b7-2-/t17-,18-,19+,20-,21-,22+,24+/m1/s1
InChIKeyAZVARXAJENKPNR-RXXYNSOKSA-N
XLogP3.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol with MolForge

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Related Compounds

(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
CID 158947290
(8'R,9'S,13'S,14'S,17'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-17'-ol
CID 15160283
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methylspiro[2,4,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthrene-16,1'-cyclopropane]-17-ol
CID 89097584
(8'S,9'S,13'R,14'S)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-16'-carbaldehyde
CID 90800799
(13S)-13-methylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxane]-17-one
CID 58840694
(13S,17R)-17-[(Z)-3-hydroxyprop-1-enyl]-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol;(13S,17S)-17-(3-hydroxyprop-1-ynyl)-3,3-dimethoxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 160841742
(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 71752567
(Z)-3-[(1R,2R,3R,5R,6S,7S,10S,11R)-15-cyclopropyl-6-hydroxy-7-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844711
[(7'R,8'R,9'S,13'S,14'S,17'S)-17'-(methoxymethoxy)-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene]-7'-yl]methanol
CID 16744993
2-[(13R)-17-oxospiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-13-yl]ethyl benzoate
CID 91204508
13,17-dimethylspiro[1,2,4,6,7,8,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 77389582

Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol?
The IUPAC name of (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol (CID 70893519) is (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol.
What is the SMILES notation for (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol?
The canonical SMILES for (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol is C[C@]12CC[C@@H]3C4=C(CC[C@H]3[C@@H]1[C@H]1C[C@H]1[C@@]2(O)/C=C\CO)CC1(CC4)OCCO1.
What is the InChIKey of (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol?
The InChIKey is AZVARXAJENKPNR-RXXYNSOKSA-N. The full InChI is InChI=1S/C24H34O4/c1-22-8-5-17-16-6-9-23(27-11-12-28-23)14-15(16)3-4-18(17)21(22)19-13-20(19)24(22,26)7-2-10-25/h2,7,17-21,25-26H,3-6,8-14H2,1H3/b7-2-/t17-,18-,19+,20-,21-,22+,24+/m1/s1.
What are the key properties of (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol?
(1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol has a molecular weight of 386.53 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'R,5'R,6'S,7'S,10'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-11(16)-ene]-6'-ol is sourced from PubChem (CID 70893519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).