(1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol

C20H34O5 — CID 91419688

IUPAC(1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol
SMILESCC1=CC[C@H]2C(C)(C)[C@H]3OC[C@H](O)[C@@H](C)CC[C@@H]1[C@@]2(C)C(O)(O)C3O
InChIInChI=1S/C20H34O5/c1-11-7-9-15-18(3,4)17-16(22)20(23,24)19(15,5)13(11)8-6-12(2)14(21)10-25-17/h7,12-17,21-24H,6,8-10H2,1-5H3/t12-,13-,14-,15-,16?,17-,19+/m0/s1
InChIKeyJVDDEJYSOQIYBT-DEXMDNOISA-N
MW354.49 g/mol
LogP1.83
Rot. Bonds

About (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol

(1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol (PubChem CID 91419688) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol.

Molecular Properties

Compound Name(1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol
PubChem CID91419688
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol
SMILESCC1=CC[C@H]2C(C)(C)[C@H]3OC[C@H](O)[C@@H](C)CC[C@@H]1[C@@]2(C)C(O)(O)C3O
InChIInChI=1S/C20H34O5/c1-11-7-9-15-18(3,4)17-16(22)20(23,24)19(15,5)13(11)8-6-12(2)14(21)10-25-17/h7,12-17,21-24H,6,8-10H2,1-5H3/t12-,13-,14-,15-,16?,17-,19+/m0/s1
InChIKeyJVDDEJYSOQIYBT-DEXMDNOISA-N
XLogP1.83
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.83
H-Bond Donors ≤ 54
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 (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol?
The IUPAC name of (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol (CID 91419688) is (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol.
What is the SMILES notation for (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol?
The canonical SMILES for (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol is CC1=CC[C@H]2C(C)(C)[C@H]3OC[C@H](O)[C@@H](C)CC[C@@H]1[C@@]2(C)C(O)(O)C3O.
What is the InChIKey of (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol?
The InChIKey is JVDDEJYSOQIYBT-DEXMDNOISA-N. The full InChI is InChI=1S/C20H34O5/c1-11-7-9-15-18(3,4)17-16(22)20(23,24)19(15,5)13(11)8-6-12(2)14(21)10-25-17/h7,12-17,21-24H,6,8-10H2,1-5H3/t12-,13-,14-,15-,16?,17-,19+/m0/s1.
What are the key properties of (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol?
(1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol has a molecular weight of 354.49 g/mol, XLogP of 1.83, 0 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8S,9R,12R,15R)-4,8,15,16,16-pentamethyl-11-oxatricyclo[10.3.1.05,15]hexadec-3-ene-9,13,14,14-tetrol is sourced from PubChem (CID 91419688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).