(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

C23H34O6 — CID 91037506

IUPAC(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCOCC(O)[C@@]1(O)CC[C@H]2[C@@H]3CCC45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C23H34O6/c1-19-6-4-17-15(16(19)5-8-22(19,25)18(24)13-26-2)3-7-20-14-21(27-11-12-28-21)9-10-23(17,20)29-20/h4,15-16,18,24-25H,3,5-14H2,1-2H3/t15-,16-,18?,19-,20?,22-,23-/m0/s1
InChIKeyRGHRQMKFGDRVKQ-PBKGQFBVSA-N
MW406.52 g/mol
LogP2.32
Rot. Bonds3

About (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol

(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (PubChem CID 91037506) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.

Molecular Properties

Compound Name(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
PubChem CID91037506
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol
SMILESCOCC(O)[C@@]1(O)CC[C@H]2[C@@H]3CCC45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6
InChIInChI=1S/C23H34O6/c1-19-6-4-17-15(16(19)5-8-22(19,25)18(24)13-26-2)3-7-20-14-21(27-11-12-28-21)9-10-23(17,20)29-20/h4,15-16,18,24-25H,3,5-14H2,1-2H3/t15-,16-,18?,19-,20?,22-,23-/m0/s1
InChIKeyRGHRQMKFGDRVKQ-PBKGQFBVSA-N
XLogP2.32
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The IUPAC name of (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol (CID 91037506) is (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol.
What is the SMILES notation for (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The canonical SMILES for (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is COCC(O)[C@@]1(O)CC[C@H]2[C@@H]3CCC45CC6(CC[C@]4(O5)C3=CC[C@@]21C)OCCO6.
What is the InChIKey of (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
The InChIKey is RGHRQMKFGDRVKQ-PBKGQFBVSA-N. The full InChI is InChI=1S/C23H34O6/c1-19-6-4-17-15(16(19)5-8-22(19,25)18(24)13-26-2)3-7-20-14-21(27-11-12-28-21)9-10-23(17,20)29-20/h4,15-16,18,24-25H,3,5-14H2,1-2H3/t15-,16-,18?,19-,20?,22-,23-/m0/s1.
What are the key properties of (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol?
(1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol has a molecular weight of 406.52 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'S,6'R,9'S,10'S)-6'-(1-hydroxy-2-methoxyethyl)-5'-methylspiro[1,3-dioxolane-2,15'-18-oxapentacyclo[11.4.1.01,13.02,10.05,9]octadec-2-ene]-6'-ol is sourced from PubChem (CID 91037506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).