(3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol

C22H34O4 — CID 46915614

IUPAC(3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol
SMILESCC(C)[C@H]1CC2(OCCO2)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C22H34O4/c1-14(2)17-12-22(25-9-10-26-22)19-11-16-15(13-23)18(24)5-6-20(16,3)7-8-21(17,19)4/h11,14,17-18,23-24H,5-10,12-13H2,1-4H3/t17-,18+,20+,21-/m1/s1
InChIKeyARHHVZUFYVAFJW-YXYSEUPNSA-N
MW362.51 g/mol
LogP3.58
Rot. Bonds2

About (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol

(3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol (PubChem CID 46915614) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol.

Molecular Properties

Compound Name(3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol
PubChem CID46915614
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol
SMILESCC(C)[C@H]1CC2(OCCO2)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C
InChIInChI=1S/C22H34O4/c1-14(2)17-12-22(25-9-10-26-22)19-11-16-15(13-23)18(24)5-6-20(16,3)7-8-21(17,19)4/h11,14,17-18,23-24H,5-10,12-13H2,1-4H3/t17-,18+,20+,21-/m1/s1
InChIKeyARHHVZUFYVAFJW-YXYSEUPNSA-N
XLogP3.58
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol?
The IUPAC name of (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol (CID 46915614) is (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol.
What is the SMILES notation for (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol?
The canonical SMILES for (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol is CC(C)[C@H]1CC2(OCCO2)C2=CC3=C(CO)[C@@H](O)CC[C@@]3(C)CC[C@@]21C.
What is the InChIKey of (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol?
The InChIKey is ARHHVZUFYVAFJW-YXYSEUPNSA-N. The full InChI is InChI=1S/C22H34O4/c1-14(2)17-12-22(25-9-10-26-22)19-11-16-15(13-23)18(24)5-6-20(16,3)7-8-21(17,19)4/h11,14,17-18,23-24H,5-10,12-13H2,1-4H3/t17-,18+,20+,21-/m1/s1.
What are the key properties of (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol?
(3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol has a molecular weight of 362.51 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 (3'R,3'aR,5'aR,8'S)-9'-(hydroxymethyl)-3'a,5'a-dimethyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8-hexahydro-2H-benzo[f]azulene]-8'-ol is sourced from PubChem (CID 46915614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).