(1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol

C80H120O16 — CID 139091680

IUPAC(1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol
SMILESC=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1
InChIInChI=1S/4C20H30O4/c4*1-13(2)15-5-7-17-9-10-18(23-19(17,21)11-15)8-6-16(14(3)4)12-20(18,22)24-17/h4*15-16,21-22H,1,3,5-12H2,2,4H3/t4*15-,16-,17+,18+,19-,20-/m1111/s1
InChIKeyKKANDFCKWBDQBI-XOUAWMMBSA-N
MW1337.82 g/mol
LogP13.74
Rot. Bonds8

About (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol

(1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol (PubChem CID 139091680) has the molecular formula C80H120O16 and a molecular weight of 1337.82 g/mol. Its IUPAC name is (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol.

Molecular Properties

Compound Name(1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol
PubChem CID139091680
Molecular FormulaC80H120O16
Molecular Weight1337.82 g/mol
Exact Mass1336.86
IUPAC Name(1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol
SMILESC=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1
InChIInChI=1S/4C20H30O4/c4*1-13(2)15-5-7-17-9-10-18(23-19(17,21)11-15)8-6-16(14(3)4)12-20(18,22)24-17/h4*15-16,21-22H,1,3,5-12H2,2,4H3/t4*15-,16-,17+,18+,19-,20-/m1111/s1
InChIKeyKKANDFCKWBDQBI-XOUAWMMBSA-N
XLogP13.74
TPSA235.68 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001337.82
LogP ≤ 513.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol?
The IUPAC name of (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol (CID 139091680) is (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol.
What is the SMILES notation for (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol?
The canonical SMILES for (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol is C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.C=C(C)[C@@H]1CC[C@@]23CC[C@]4(CC[C@@H](C(=C)C)C[C@@]4(O)O2)O[C@]3(O)C1.
What is the InChIKey of (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol?
The InChIKey is KKANDFCKWBDQBI-XOUAWMMBSA-N. The full InChI is InChI=1S/4C20H30O4/c4*1-13(2)15-5-7-17-9-10-18(23-19(17,21)11-15)8-6-16(14(3)4)12-20(18,22)24-17/h4*15-16,21-22H,1,3,5-12H2,2,4H3/t4*15-,16-,17+,18+,19-,20-/m1111/s1.
What are the key properties of (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol?
(1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol has a molecular weight of 1337.82 g/mol, XLogP of 13.74, 8 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R,8S,10R,12R)-5,12-bis(prop-1-en-2-yl)-2,9-dioxatetracyclo[6.6.2.01,10.03,8]hexadecane-3,10-diol is sourced from PubChem (CID 139091680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).