(3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol

C20H32O5 — CID 134962888

IUPAC(3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol
SMILESC=C[C@H]1C=C(C)[C@H](O)[C@@]2(C)[C@@H]1[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2OCOC
InChIInChI=1S/C20H32O5/c1-8-13-9-11(2)17(21)20(6)14(13)12(3)15-16(18(20)23-10-22-7)25-19(4,5)24-15/h8-9,12-18,21H,1,10H2,2-7H3/t12-,13+,14-,15+,16+,17+,18-,20-/m1/s1
InChIKeyVONJIXXODFUBRN-RALBGLFJSA-N
MW352.47 g/mol
LogP2.89
Rot. Bonds4

About (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol

(3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol (PubChem CID 134962888) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol.

Molecular Properties

Compound Name(3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol
PubChem CID134962888
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Name(3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol
SMILESC=C[C@H]1C=C(C)[C@H](O)[C@@]2(C)[C@@H]1[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2OCOC
InChIInChI=1S/C20H32O5/c1-8-13-9-11(2)17(21)20(6)14(13)12(3)15-16(18(20)23-10-22-7)25-19(4,5)24-15/h8-9,12-18,21H,1,10H2,2-7H3/t12-,13+,14-,15+,16+,17+,18-,20-/m1/s1
InChIKeyVONJIXXODFUBRN-RALBGLFJSA-N
XLogP2.89
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol?
The IUPAC name of (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol (CID 134962888) is (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol.
What is the SMILES notation for (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol?
The canonical SMILES for (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol is C=C[C@H]1C=C(C)[C@H](O)[C@@]2(C)[C@@H]1[C@@H](C)[C@@H]1OC(C)(C)O[C@@H]1[C@H]2OCOC.
What is the InChIKey of (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol?
The InChIKey is VONJIXXODFUBRN-RALBGLFJSA-N. The full InChI is InChI=1S/C20H32O5/c1-8-13-9-11(2)17(21)20(6)14(13)12(3)15-16(18(20)23-10-22-7)25-19(4,5)24-15/h8-9,12-18,21H,1,10H2,2-7H3/t12-,13+,14-,15+,16+,17+,18-,20-/m1/s1.
What are the key properties of (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol?
(3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol has a molecular weight of 352.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,4aR,5S,8S,8aS,9R,9aS)-8-ethenyl-4-(methoxymethoxy)-2,2,4a,6,9-pentamethyl-4,5,8,8a,9,9a-hexahydro-3aH-naphtho[6,7-d][1,3]dioxol-5-ol is sourced from PubChem (CID 134962888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).