(3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol

C18H34O7 — CID 154707133

IUPAC(3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol
SMILESCOC(C[C@]1(CO)C(O)(C(C)(C)C)C[C@@H]2OC(OC)C[C@@]21CO)OC
InChIInChI=1S/C18H34O7/c1-15(2,3)18(21)7-12-16(10-19,8-14(24-6)25-12)17(18,11-20)9-13(22-4)23-5/h12-14,19-21H,7-11H2,1-6H3/t12-,14?,16+,17+,18?/m0/s1
InChIKeyNDTCPMANOLJYPV-UPAYJCIMSA-N
MW362.46 g/mol
LogP0.90
Rot. Bonds7

About (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol

(3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol (PubChem CID 154707133) has the molecular formula C18H34O7 and a molecular weight of 362.46 g/mol. Its IUPAC name is (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol.

Molecular Properties

Compound Name(3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol
PubChem CID154707133
Molecular FormulaC18H34O7
Molecular Weight362.46 g/mol
Exact Mass362.23
IUPAC Name(3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol
SMILESCOC(C[C@]1(CO)C(O)(C(C)(C)C)C[C@@H]2OC(OC)C[C@@]21CO)OC
InChIInChI=1S/C18H34O7/c1-15(2,3)18(21)7-12-16(10-19,8-14(24-6)25-12)17(18,11-20)9-13(22-4)23-5/h12-14,19-21H,7-11H2,1-6H3/t12-,14?,16+,17+,18?/m0/s1
InChIKeyNDTCPMANOLJYPV-UPAYJCIMSA-N
XLogP0.90
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol?
The IUPAC name of (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol (CID 154707133) is (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol.
What is the SMILES notation for (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol?
The canonical SMILES for (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol is COC(C[C@]1(CO)C(O)(C(C)(C)C)C[C@@H]2OC(OC)C[C@@]21CO)OC.
What is the InChIKey of (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol?
The InChIKey is NDTCPMANOLJYPV-UPAYJCIMSA-N. The full InChI is InChI=1S/C18H34O7/c1-15(2,3)18(21)7-12-16(10-19,8-14(24-6)25-12)17(18,11-20)9-13(22-4)23-5/h12-14,19-21H,7-11H2,1-6H3/t12-,14?,16+,17+,18?/m0/s1.
What are the key properties of (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol?
(3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol has a molecular weight of 362.46 g/mol, XLogP of 0.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aS)-5-tert-butyl-4-(2,2-dimethoxyethyl)-3a,4-bis(hydroxymethyl)-2-methoxy-2,3,6,6a-tetrahydrocyclopenta[b]furan-5-ol is sourced from PubChem (CID 154707133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).