(1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene

C20H30O4S2 — CID 15203391

IUPAC(1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
SMILESCC(C)(C)S(=O)(=O)C1=C(S(=O)(=O)C(C)(C)C)[C@H]2C[C@@H]1C1=C2[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H30O4S2/c1-19(2,3)25(21,22)17-13-10-14(18(17)26(23,24)20(4,5)6)16-12-8-7-11(9-12)15(13)16/h11-14H,7-10H2,1-6H3/t11-,12+,13+,14-
InChIKeyLETGPBPORDEDTC-LVEBTZEWSA-N
MW398.59 g/mol
LogP4.00
Rot. Bonds2

About (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene

(1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene (PubChem CID 15203391) has the molecular formula C20H30O4S2 and a molecular weight of 398.59 g/mol. Its IUPAC name is (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene.

Molecular Properties

Compound Name(1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
PubChem CID15203391
Molecular FormulaC20H30O4S2
Molecular Weight398.59 g/mol
Exact Mass398.16
IUPAC Name(1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene
SMILESCC(C)(C)S(=O)(=O)C1=C(S(=O)(=O)C(C)(C)C)[C@H]2C[C@@H]1C1=C2[C@@H]2CC[C@H]1C2
InChIInChI=1S/C20H30O4S2/c1-19(2,3)25(21,22)17-13-10-14(18(17)26(23,24)20(4,5)6)16-12-8-7-11(9-12)15(13)16/h11-14H,7-10H2,1-6H3/t11-,12+,13+,14-
InChIKeyLETGPBPORDEDTC-LVEBTZEWSA-N
XLogP4.00
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
The IUPAC name of (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene (CID 15203391) is (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene.
What is the SMILES notation for (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
The canonical SMILES for (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene is CC(C)(C)S(=O)(=O)C1=C(S(=O)(=O)C(C)(C)C)[C@H]2C[C@@H]1C1=C2[C@@H]2CC[C@H]1C2.
What is the InChIKey of (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
The InChIKey is LETGPBPORDEDTC-LVEBTZEWSA-N. The full InChI is InChI=1S/C20H30O4S2/c1-19(2,3)25(21,22)17-13-10-14(18(17)26(23,24)20(4,5)6)16-12-8-7-11(9-12)15(13)16/h11-14H,7-10H2,1-6H3/t11-,12+,13+,14-.
What are the key properties of (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene?
(1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene has a molecular weight of 398.59 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6R,8S)-4,5-bis(tert-butylsulfonyl)tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene is sourced from PubChem (CID 15203391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).