(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]

C27H40O3 — CID 67832544

IUPAC(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]
SMILESCCCCCCO[C@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]12C
InChIInChI=1S/C27H40O3/c1-3-4-5-6-13-30-27-18-20(27)16-24-23-8-7-19-17-26(28-14-15-29-26)12-10-21(19)22(23)9-11-25(24,27)2/h9,20,23-24H,3-8,10-18H2,1-2H3/t20-,23+,24-,25-,27+/m0/s1
InChIKeyLEADUOBXFOXBIG-AMLYNDDESA-N
MW412.61 g/mol
LogP6.33
Rot. Bonds6

About (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]

(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene] (PubChem CID 67832544) has the molecular formula C27H40O3 and a molecular weight of 412.61 g/mol. Its IUPAC name is (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene].

Molecular Properties

Compound Name(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]
PubChem CID67832544
Molecular FormulaC27H40O3
Molecular Weight412.61 g/mol
Exact Mass412.30
IUPAC Name(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]
SMILESCCCCCCO[C@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]12C
InChIInChI=1S/C27H40O3/c1-3-4-5-6-13-30-27-18-20(27)16-24-23-8-7-19-17-26(28-14-15-29-26)12-10-21(19)22(23)9-11-25(24,27)2/h9,20,23-24H,3-8,10-18H2,1-2H3/t20-,23+,24-,25-,27+/m0/s1
InChIKeyLEADUOBXFOXBIG-AMLYNDDESA-N
XLogP6.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.61
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]?
The IUPAC name of (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene] (CID 67832544) is (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene].
What is the SMILES notation for (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]?
The canonical SMILES for (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene] is CCCCCCO[C@]12C[C@@H]1C[C@H]1[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]12C.
What is the InChIKey of (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]?
The InChIKey is LEADUOBXFOXBIG-AMLYNDDESA-N. The full InChI is InChI=1S/C27H40O3/c1-3-4-5-6-13-30-27-18-20(27)16-24-23-8-7-19-17-26(28-14-15-29-26)12-10-21(19)22(23)9-11-25(24,27)2/h9,20,23-24H,3-8,10-18H2,1-2H3/t20-,23+,24-,25-,27+/m0/s1.
What are the key properties of (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene]?
(1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene] has a molecular weight of 412.61 g/mol, XLogP of 6.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,4'S,6'R,7'S)-6'-hexoxy-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.04,6.011,16]octadeca-9,11(16)-diene] is sourced from PubChem (CID 67832544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).